sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate

C13H10FNaO4S — CID 141013409

IUPACsodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1OCc1ccc(F)cc1.[Na+]
InChIInChI=1S/C13H11FO4S.Na/c14-11-7-5-10(6-8-11)9-18-12-3-1-2-4-13(12)19(15,16)17;/h1-8H,9H2,(H,15,16,17);/q;+1/p-1
InChIKeyZUSMHQOQSUQCNI-UHFFFAOYSA-M
MW304.27 g/mol
LogP-0.69
Rot. Bonds4

About sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate

sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate (PubChem CID 141013409) has the molecular formula C13H10FNaO4S and a molecular weight of 304.27 g/mol. Its IUPAC name is sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
PubChem CID141013409
Molecular FormulaC13H10FNaO4S
Molecular Weight304.27 g/mol
Exact Mass304.02
IUPAC Namesodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1OCc1ccc(F)cc1.[Na+]
InChIInChI=1S/C13H11FO4S.Na/c14-11-7-5-10(6-8-11)9-18-12-3-1-2-4-13(12)19(15,16)17;/h1-8H,9H2,(H,15,16,17);/q;+1/p-1
InChIKeyZUSMHQOQSUQCNI-UHFFFAOYSA-M
XLogP-0.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate?
The IUPAC name of sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate (CID 141013409) is sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate.
What is the SMILES notation for sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate?
The canonical SMILES for sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate is O=S(=O)([O-])c1ccccc1OCc1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate?
The InChIKey is ZUSMHQOQSUQCNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11FO4S.Na/c14-11-7-5-10(6-8-11)9-18-12-3-1-2-4-13(12)19(15,16)17;/h1-8H,9H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate?
sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate has a molecular weight of 304.27 g/mol, XLogP of -0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate is sourced from PubChem (CID 141013409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).